4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C37H41Cl2F3N6O2 — CID 129186050

IUPAC4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CNC4C5CN(Cc6c(Cl)cccc6Cl)CC54)ccc32)CCNCC1
InChIInChI=1S/C37H41Cl2F3N6O2/c38-31-3-1-4-32(39)30(31)21-47-19-28-29(20-47)34(28)46-18-23-5-10-33-26(17-23)27(24-6-8-25(9-7-24)50-37(40,41)42)22-48(33)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,28-29,34,44,46H,2,11-16,18-21,43H2,(H,45,49)
InChIKeyRASIDTOIVCTUKF-UHFFFAOYSA-N
MW729.67 g/mol
LogP6.32
Rot. Bonds12

About 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186050) has the molecular formula C37H41Cl2F3N6O2 and a molecular weight of 729.67 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129186050
Molecular FormulaC37H41Cl2F3N6O2
Molecular Weight729.67 g/mol
Exact Mass728.26
IUPAC Name4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CNC4C5CN(Cc6c(Cl)cccc6Cl)CC54)ccc32)CCNCC1
InChIInChI=1S/C37H41Cl2F3N6O2/c38-31-3-1-4-32(39)30(31)21-47-19-28-29(20-47)34(28)46-18-23-5-10-33-26(17-23)27(24-6-8-25(9-7-24)50-37(40,41)42)22-48(33)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,28-29,34,44,46H,2,11-16,18-21,43H2,(H,45,49)
InChIKeyRASIDTOIVCTUKF-UHFFFAOYSA-N
XLogP6.32
TPSA96.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.67
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-Amino-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-N-(4-methoxy-benzyl)-butyramide
CID 44309730
Pan-RAS-IN-1
CID 102004330
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697022
3-[5-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 118541044
3-[5-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid
CID 118541055
tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
CID 118541057
4-Amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
CID 118541058
tert-butyl 4-amino-4-(3-(5-((4-(2,6-dichlorobenzyl)piperazin-1-yl)methyl)-3-(4-(trifluoromethoxy)phenyl)-1H-indol-1-yl)propylcarbamoyl)piperidine-1-carboxylate
CID 118541063
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide
CID 118550329
4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 118550334
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)pyridin-2-yl]methylamino]piperidine-4-carboxamide
CID 118550345
tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118550347

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186050) is 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CNC4C5CN(Cc6c(Cl)cccc6Cl)CC54)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is RASIDTOIVCTUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2F3N6O2/c38-31-3-1-4-32(39)30(31)21-47-19-28-29(20-47)34(28)46-18-23-5-10-33-26(17-23)27(24-6-8-25(9-7-24)50-37(40,41)42)22-48(33)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,28-29,34,44,46H,2,11-16,18-21,43H2,(H,45,49).
What are the key properties of 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 729.67 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-[[[3-[(2,6-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).