(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

C40H47FN6O3 — CID 158680688

IUPAC(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESCc1cc(C(=O)CC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1F
InChIInChI=1S/C40H47FN6O3/c1-25-18-31(37(48)21-26-14-16-43-17-15-26)9-13-34(25)35-12-4-28(20-36(35)41)19-32(22-38(49)29-5-2-27(23-42)3-6-29)40(50)46-33-10-7-30(8-11-33)39-44-24-45-47-39/h4,7-13,18,20,26-27,29,32,43H,2-3,5-6,14-17,19,21-24,42H2,1H3,(H,46,50)/t27?,29?,32-/m1/s1
InChIKeyIFBXGSZHRFJNRU-FRIZYSNZSA-N
MW678.85 g/mol
LogP7.07
Rot. Bonds13

About (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 158680688) has the molecular formula C40H47FN6O3 and a molecular weight of 678.85 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
PubChem CID158680688
Molecular FormulaC40H47FN6O3
Molecular Weight678.85 g/mol
Exact Mass678.37
IUPAC Name(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESCc1cc(C(=O)CC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1F
InChIInChI=1S/C40H47FN6O3/c1-25-18-31(37(48)21-26-14-16-43-17-15-26)9-13-34(25)35-12-4-28(20-36(35)41)19-32(22-38(49)29-5-2-27(23-42)3-6-29)40(50)46-33-10-7-30(8-11-33)39-44-24-45-47-39/h4,7-13,18,20,26-27,29,32,43H,2-3,5-6,14-17,19,21-24,42H2,1H3,(H,46,50)/t27?,29?,32-/m1/s1
InChIKeyIFBXGSZHRFJNRU-FRIZYSNZSA-N
XLogP7.07
TPSA138.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide with MolForge

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Related Compounds

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide
CID 160795387
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
CID 148680651
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide
CID 160977849
tert-butyl 4-[2-[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 159060513
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 162109211
3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 147932515
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 162097178
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 160785460
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 160785459

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?
The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 158680688) is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?
The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is Cc1cc(C(=O)CC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1F.
What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?
The InChIKey is IFBXGSZHRFJNRU-FRIZYSNZSA-N. The full InChI is InChI=1S/C40H47FN6O3/c1-25-18-31(37(48)21-26-14-16-43-17-15-26)9-13-34(25)35-12-4-28(20-36(35)41)19-32(22-38(49)29-5-2-27(23-42)3-6-29)40(50)46-33-10-7-30(8-11-33)39-44-24-45-47-39/h4,7-13,18,20,26-27,29,32,43H,2-3,5-6,14-17,19,21-24,42H2,1H3,(H,46,50)/t27?,29?,32-/m1/s1.
What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 678.85 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 158680688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).