N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide

C35H45F6N7O3 — CID 89231367

IUPACN-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide
SMILESCNc1ccccc1CN(C=O)C1CCN(C(=O)N[C@H](Cc2cc(C(F)(F)F)c(N)c(C(F)(F)F)c2)C(=O)N2CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C35H45F6N7O3/c1-43-29-7-3-2-6-24(29)21-48(22-49)26-10-16-47(17-11-26)33(51)44-30(32(50)46-14-8-25(9-15-46)45-12-4-5-13-45)20-23-18-27(34(36,37)38)31(42)28(19-23)35(39,40)41/h2-3,6-7,18-19,22,25-26,30,43H,4-5,8-17,20-21,42H2,1H3,(H,44,51)/t30-/m1/s1
InChIKeyLAFWEDLAETZPIQ-SSEXGKCCSA-N
MW725.78 g/mol
LogP5.18
Rot. Bonds10

About N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide

N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide (PubChem CID 89231367) has the molecular formula C35H45F6N7O3 and a molecular weight of 725.78 g/mol. Its IUPAC name is N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide
PubChem CID89231367
Molecular FormulaC35H45F6N7O3
Molecular Weight725.78 g/mol
Exact Mass725.35
IUPAC NameN-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide
SMILESCNc1ccccc1CN(C=O)C1CCN(C(=O)N[C@H](Cc2cc(C(F)(F)F)c(N)c(C(F)(F)F)c2)C(=O)N2CCC(N3CCCC3)CC2)CC1
InChIInChI=1S/C35H45F6N7O3/c1-43-29-7-3-2-6-24(29)21-48(22-49)26-10-16-47(17-11-26)33(51)44-30(32(50)46-14-8-25(9-15-46)45-12-4-5-13-45)20-23-18-27(34(36,37)38)31(42)28(19-23)35(39,40)41/h2-3,6-7,18-19,22,25-26,30,43H,4-5,8-17,20-21,42H2,1H3,(H,44,51)/t30-/m1/s1
InChIKeyLAFWEDLAETZPIQ-SSEXGKCCSA-N
XLogP5.18
TPSA114.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.78
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814621
piperidin-1-yl N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
CID 91188810
N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 89153336
benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate
CID 87508081
N-[(2R)-3-[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 70888921
N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814589
N-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 73171914
3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 91308365
N-[(2R)-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58989561
N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58989562
N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
CID 90766151
2-[4-[1-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89153337

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide (CID 89231367) is N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide is CNc1ccccc1CN(C=O)C1CCN(C(=O)N[C@H](Cc2cc(C(F)(F)F)c(N)c(C(F)(F)F)c2)C(=O)N2CCC(N3CCCC3)CC2)CC1.
What is the InChIKey of N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide?
The InChIKey is LAFWEDLAETZPIQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H45F6N7O3/c1-43-29-7-3-2-6-24(29)21-48(22-49)26-10-16-47(17-11-26)33(51)44-30(32(50)46-14-8-25(9-15-46)45-12-4-5-13-45)20-23-18-27(34(36,37)38)31(42)28(19-23)35(39,40)41/h2-3,6-7,18-19,22,25-26,30,43H,4-5,8-17,20-21,42H2,1H3,(H,44,51)/t30-/m1/s1.
What are the key properties of N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide?
N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide has a molecular weight of 725.78 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[formyl-[[2-(methylamino)phenyl]methyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 89231367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).