N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide

C26H30F5N5O3 — CID 172563869

IUPACN-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide
SMILESCN(c1cc(C2CCC(F)(F)CC2)cnc1NC=O)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2N)CC1
InChIInChI=1S/C26H30F5N5O3/c1-35(22-12-17(14-33-23(22)34-15-37)16-4-8-25(27,28)9-5-16)18-6-10-36(11-7-18)24(38)20-3-2-19(13-21(20)32)39-26(29,30)31/h2-3,12-16,18H,4-11,32H2,1H3,(H,33,34,37)
InChIKeyJLEFPSQFYRWFSW-UHFFFAOYSA-N
MW555.55 g/mol
LogP5.16
Rot. Bonds7

About N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide

N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide (PubChem CID 172563869) has the molecular formula C26H30F5N5O3 and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide.

Molecular Properties

Compound NameN-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide
PubChem CID172563869
Molecular FormulaC26H30F5N5O3
Molecular Weight555.55 g/mol
Exact Mass555.23
IUPAC NameN-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide
SMILESCN(c1cc(C2CCC(F)(F)CC2)cnc1NC=O)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2N)CC1
InChIInChI=1S/C26H30F5N5O3/c1-35(22-12-17(14-33-23(22)34-15-37)16-4-8-25(27,28)9-5-16)18-6-10-36(11-7-18)24(38)20-3-2-19(13-21(20)32)39-26(29,30)31/h2-3,12-16,18H,4-11,32H2,1H3,(H,33,34,37)
InChIKeyJLEFPSQFYRWFSW-UHFFFAOYSA-N
XLogP5.16
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
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

[2-amino-4-(trifluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 172563826
[4-[[2-amino-5-(oxolan-3-yl)-3-pyridinyl]amino]piperidin-1-yl]-[2-amino-4-(trifluoromethoxy)phenyl]methanone
CID 172563895
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749512
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-4-hydroxypiperidin-1-yl]methanone
CID 162748741
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 170734563
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[2-[(3R)-5,5-difluoropiperidin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 174173961
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 164921735
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 170734145
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 162749290
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(11-fluorospiro[7,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3,3'-oxolane]-12-yl)piperidin-1-yl]methanone
CID 177182951
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone
CID 177183041

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide?
The IUPAC name of N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide (CID 172563869) is N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide.
What is the SMILES notation for N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide?
The canonical SMILES for N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide is CN(c1cc(C2CCC(F)(F)CC2)cnc1NC=O)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2N)CC1.
What is the InChIKey of N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide?
The InChIKey is JLEFPSQFYRWFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5N5O3/c1-35(22-12-17(14-33-23(22)34-15-37)16-4-8-25(27,28)9-5-16)18-6-10-36(11-7-18)24(38)20-3-2-19(13-21(20)32)39-26(29,30)31/h2-3,12-16,18H,4-11,32H2,1H3,(H,33,34,37).
What are the key properties of N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide?
N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide has a molecular weight of 555.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-methylamino]-5-(4,4-difluorocyclohexyl)-2-pyridinyl]formamide is sourced from PubChem (CID 172563869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).