N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide

C29H39FN8O2 — CID 91389267

IUPACN-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CN(C)CCCc2ccc(F)cc2)C(NC(=O)Nc2cccc(-c3nnnn3C)c2)C1
InChIInChI=1S/C29H39FN8O2/c1-4-27(39)31-25-15-12-22(19-37(2)16-6-7-20-10-13-23(30)14-11-20)26(18-25)33-29(40)32-24-9-5-8-21(17-24)28-34-35-36-38(28)3/h5,8-11,13-14,17,22,25-26H,4,6-7,12,15-16,18-19H2,1-3H3,(H,31,39)(H2,32,33,40)
InChIKeyZGCRJDYXSMRQMF-UHFFFAOYSA-N
MW550.68 g/mol
LogP3.77
Rot. Bonds11

About N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide

N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide (PubChem CID 91389267) has the molecular formula C29H39FN8O2 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide
PubChem CID91389267
Molecular FormulaC29H39FN8O2
Molecular Weight550.68 g/mol
Exact Mass550.32
IUPAC NameN-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CN(C)CCCc2ccc(F)cc2)C(NC(=O)Nc2cccc(-c3nnnn3C)c2)C1
InChIInChI=1S/C29H39FN8O2/c1-4-27(39)31-25-15-12-22(19-37(2)16-6-7-20-10-13-23(30)14-11-20)26(18-25)33-29(40)32-24-9-5-8-21(17-24)28-34-35-36-38(28)3/h5,8-11,13-14,17,22,25-26H,4,6-7,12,15-16,18-19H2,1-3H3,(H,31,39)(H2,32,33,40)
InChIKeyZGCRJDYXSMRQMF-UHFFFAOYSA-N
XLogP3.77
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44570581
N-[4-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]propanamide
CID 91199244
1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69112080
N-[4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 48783055
1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 22318281
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea
CID 143051625
1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 91399678
tert-butyl 4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 55808806
1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69488792
4-(4-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-4-oxobutanamide
CID 26124801
1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea
CID 11455998

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide?
The IUPAC name of N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide (CID 91389267) is N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide is CCC(=O)NC1CCC(CN(C)CCCc2ccc(F)cc2)C(NC(=O)Nc2cccc(-c3nnnn3C)c2)C1.
What is the InChIKey of N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide?
The InChIKey is ZGCRJDYXSMRQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN8O2/c1-4-27(39)31-25-15-12-22(19-37(2)16-6-7-20-10-13-23(30)14-11-20)26(18-25)33-29(40)32-24-9-5-8-21(17-24)28-34-35-36-38(28)3/h5,8-11,13-14,17,22,25-26H,4,6-7,12,15-16,18-19H2,1-3H3,(H,31,39)(H2,32,33,40).
What are the key properties of N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide?
N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide has a molecular weight of 550.68 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide is sourced from PubChem (CID 91389267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).