4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

C35H41ClFN9O3 — CID 122459868

IUPAC4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)N4CCNCC4)c3F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C35H40FN9O3.ClH/c36-31-28(2-1-3-29(31)35(48)45-18-16-38-17-19-45)24-8-4-22(5-9-24)20-30(40-33(46)26-10-6-23(21-37)7-11-26)34(47)39-27-14-12-25(13-15-27)32-41-43-44-42-32;/h1-5,8-9,12-15,23,26,30,38H,6-7,10-11,16-21,37H2,(H,39,47)(H,40,46)(H,41,42,43,44);1H/t23?,26?,30-;/m0./s1
InChIKeyHIBGUMMJROOQRW-JBQHGYKOSA-N
MW690.22 g/mol
LogP3.57
Rot. Bonds10

About 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122459868) has the molecular formula C35H41ClFN9O3 and a molecular weight of 690.22 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID122459868
Molecular FormulaC35H41ClFN9O3
Molecular Weight690.22 g/mol
Exact Mass689.30
IUPAC Name4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)N4CCNCC4)c3F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C35H40FN9O3.ClH/c36-31-28(2-1-3-29(31)35(48)45-18-16-38-17-19-45)24-8-4-22(5-9-24)20-30(40-33(46)26-10-6-23(21-37)7-11-26)34(47)39-27-14-12-25(13-15-27)32-41-43-44-42-32;/h1-5,8-9,12-15,23,26,30,38H,6-7,10-11,16-21,37H2,(H,39,47)(H,40,46)(H,41,42,43,44);1H/t23?,26?,30-;/m0./s1
InChIKeyHIBGUMMJROOQRW-JBQHGYKOSA-N
XLogP3.57
TPSA171.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.22
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123354430
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
CID 122462061
4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123780777
N-[3-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 123527403
N-[2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 122462066
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122528478
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 122528449
4-(aminomethyl)-N-[3-[4-methyl-3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123986650
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702
4-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122459861
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride
CID 122528310

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (CID 122459868) is 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)N4CCNCC4)c3F)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is HIBGUMMJROOQRW-JBQHGYKOSA-N. The full InChI is InChI=1S/C35H40FN9O3.ClH/c36-31-28(2-1-3-29(31)35(48)45-18-16-38-17-19-45)24-8-4-22(5-9-24)20-30(40-33(46)26-10-6-23(21-37)7-11-26)34(47)39-27-14-12-25(13-15-27)32-41-43-44-42-32;/h1-5,8-9,12-15,23,26,30,38H,6-7,10-11,16-21,37H2,(H,39,47)(H,40,46)(H,41,42,43,44);1H/t23?,26?,30-;/m0./s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 690.22 g/mol, XLogP of 3.57, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122459868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).