N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C26H37F2N5O — CID 170234532

IUPACN-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC[C@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1Cc1cnc[nH]1
InChIInChI=1S/C26H37F2N5O/c1-2-23-18-32(14-15-33(23)17-22-16-29-19-30-22)13-10-24(20-6-4-3-5-7-20)31-25(34)21-8-11-26(27,28)12-9-21/h3-7,16,19,21,23-24H,2,8-15,17-18H2,1H3,(H,29,30)(H,31,34)/t23-,24-/m0/s1
InChIKeyVBMIHKDKNZCTBD-ZEQRLZLVSA-N
MW473.61 g/mol
LogP4.38
Rot. Bonds9

About N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 170234532) has the molecular formula C26H37F2N5O and a molecular weight of 473.61 g/mol. Its IUPAC name is N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID170234532
Molecular FormulaC26H37F2N5O
Molecular Weight473.61 g/mol
Exact Mass473.30
IUPAC NameN-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC[C@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1Cc1cnc[nH]1
InChIInChI=1S/C26H37F2N5O/c1-2-23-18-32(14-15-33(23)17-22-16-29-19-30-22)13-10-24(20-6-4-3-5-7-20)31-25(34)21-8-11-26(27,28)12-9-21/h3-7,16,19,21,23-24H,2,8-15,17-18H2,1H3,(H,29,30)(H,31,34)/t23-,24-/m0/s1
InChIKeyVBMIHKDKNZCTBD-ZEQRLZLVSA-N
XLogP4.38
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 139511871
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 139511908
N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59691530
N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827666
N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827748
N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143243544
N-[(1S)-3-(2',5'-dioxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827705
4,4-difluoro-N-[(1S)-1-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]propyl]cyclohexane-1-carboxamide
CID 25205931
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
4,4-difluoro-N-[1-phenyl-3-[3-[3-propan-2-yl-5-(trideuteriomethyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
CID 25256536

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 170234532) is N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC[C@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1Cc1cnc[nH]1.
What is the InChIKey of N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is VBMIHKDKNZCTBD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H37F2N5O/c1-2-23-18-32(14-15-33(23)17-22-16-29-19-30-22)13-10-24(20-6-4-3-5-7-20)31-25(34)21-8-11-26(27,28)12-9-21/h3-7,16,19,21,23-24H,2,8-15,17-18H2,1H3,(H,29,30)(H,31,34)/t23-,24-/m0/s1.
What are the key properties of N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 473.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 170234532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).