1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

C29H30Cl2F6N4O3 — CID 73265451

IUPAC1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H30Cl2F6N4O3/c1-16(42)40-8-6-17(7-9-40)26(43)41-14-22(18-4-5-23(30)24(31)10-18)25(15-41)39(3)27(44)38(2)21-12-19(28(32,33)34)11-20(13-21)29(35,36)37/h4-5,10-13,17,22,25H,6-9,14-15H2,1-3H3/t22?,25-/m1/s1
InChIKeyLIXRIEAGLPGVJF-NRWPOFLRSA-N
MW667.48 g/mol
LogP6.77
Rot. Bonds4

About 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (PubChem CID 73265451) has the molecular formula C29H30Cl2F6N4O3 and a molecular weight of 667.48 g/mol. Its IUPAC name is 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
PubChem CID73265451
Molecular FormulaC29H30Cl2F6N4O3
Molecular Weight667.48 g/mol
Exact Mass666.16
IUPAC Name1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H30Cl2F6N4O3/c1-16(42)40-8-6-17(7-9-40)26(43)41-14-22(18-4-5-23(30)24(31)10-18)25(15-41)39(3)27(44)38(2)21-12-19(28(32,33)34)11-20(13-21)29(35,36)37/h4-5,10-13,17,22,25H,6-9,14-15H2,1-3H3/t22?,25-/m1/s1
InChIKeyLIXRIEAGLPGVJF-NRWPOFLRSA-N
XLogP6.77
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.48
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 73265450
1-[(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 87318292
8-[(1S,2S)-2-(3,4-dichloro-phenyl)-cyclohexyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44406726
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
CID 44529789
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
CID 44529791
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
CID 44529800
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide
CID 44536883
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]urea
CID 23567432
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-(4-chlorophenyl)-1-methylurea
CID 67233125
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
CID 44529793
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
CID 44529802

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
The IUPAC name of 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) is 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is CC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
The InChIKey is LIXRIEAGLPGVJF-NRWPOFLRSA-N. The full InChI is InChI=1S/C29H30Cl2F6N4O3/c1-16(42)40-8-6-17(7-9-40)26(43)41-14-22(18-4-5-23(30)24(31)10-18)25(15-41)39(3)27(44)38(2)21-12-19(28(32,33)34)11-20(13-21)29(35,36)37/h4-5,10-13,17,22,25H,6-9,14-15H2,1-3H3/t22?,25-/m1/s1.
What are the key properties of 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?
1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea has a molecular weight of 667.48 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 73265451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).