1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea

C29H34F4N4O3 — CID 67231458

IUPAC1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H34F4N4O3/c1-18-13-22(29(31,32)33)15-24(14-18)34(3)28(40)35(4)26-17-37(16-25(26)20-5-7-23(30)8-6-20)27(39)21-9-11-36(12-10-21)19(2)38/h5-8,13-15,21,25-26H,9-12,16-17H2,1-4H3/t25-,26+/m0/s1
InChIKeyNUXGKFNLFQJKTI-IZZNHLLZSA-N
MW562.61 g/mol
LogP4.89
Rot. Bonds4

About 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea

1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 67231458) has the molecular formula C29H34F4N4O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea
PubChem CID67231458
Molecular FormulaC29H34F4N4O3
Molecular Weight562.61 g/mol
Exact Mass562.26
IUPAC Name1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H34F4N4O3/c1-18-13-22(29(31,32)33)15-24(14-18)34(3)28(40)35(4)26-17-37(16-25(26)20-5-7-23(30)8-6-20)27(39)21-9-11-36(12-10-21)19(2)38/h5-8,13-15,21,25-26H,9-12,16-17H2,1-4H3/t25-,26+/m0/s1
InChIKeyNUXGKFNLFQJKTI-IZZNHLLZSA-N
XLogP4.89
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trefentanil Hydrochloride
CID 60727
8-(Diphenylmethyl)-1-phenyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10252647
8-(Diphenylmethyl)-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190573
3-Butyl-8-(diphenylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190574
1-(2-Fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 2867506
1-(4-Fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]pyrrolidine-2,5-dione
CID 2839888
3-(9-(Dimethylamino)nonyl)-8-(4-isopropylcyclohexyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 11191683
1-Benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696353
N-(3-((1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)methyl)benzyl)acrylamide
CID 126711177
1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea
CID 67232184
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 73265449
1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 73265451

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea (CID 67231458) is 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea is CC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NUXGKFNLFQJKTI-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H34F4N4O3/c1-18-13-22(29(31,32)33)15-24(14-18)34(3)28(40)35(4)26-17-37(16-25(26)20-5-7-23(30)8-6-20)27(39)21-9-11-36(12-10-21)19(2)38/h5-8,13-15,21,25-26H,9-12,16-17H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea?
1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 562.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67231458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).