1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea

C27H31Cl2FN4O3 — CID 67232184

IUPAC1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C27H31Cl2FN4O3/c1-17(35)33-10-8-19(9-11-33)26(36)34-15-24(18-4-6-22(30)7-5-18)25(16-34)32(3)27(37)31(2)23-13-20(28)12-21(29)14-23/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m0/s1
InChIKeyMVWDYFOJQAABRA-LOSJGSFVSA-N
MW549.47 g/mol
LogP4.87
Rot. Bonds4

About 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea

1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea (PubChem CID 67232184) has the molecular formula C27H31Cl2FN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea
PubChem CID67232184
Molecular FormulaC27H31Cl2FN4O3
Molecular Weight549.47 g/mol
Exact Mass548.18
IUPAC Name1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C27H31Cl2FN4O3/c1-17(35)33-10-8-19(9-11-33)26(36)34-15-24(18-4-6-22(30)7-5-18)25(16-34)32(3)27(37)31(2)23-13-20(28)12-21(29)14-23/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m0/s1
InChIKeyMVWDYFOJQAABRA-LOSJGSFVSA-N
XLogP4.87
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea?
The IUPAC name of 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea (CID 67232184) is 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea.
What is the SMILES notation for 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea?
The canonical SMILES for 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea is CC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)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]-3-(3,5-dichlorophenyl)-1,3-dimethylurea?
The InChIKey is MVWDYFOJQAABRA-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H31Cl2FN4O3/c1-17(35)33-10-8-19(9-11-33)26(36)34-15-24(18-4-6-22(30)7-5-18)25(16-34)32(3)27(37)31(2)23-13-20(28)12-21(29)14-23/h4-7,12-14,19,24-25H,8-11,15-16H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea?
1-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-3-(3,5-dichlorophenyl)-1,3-dimethylurea has a molecular weight of 549.47 g/mol, XLogP of 4.87, 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]-3-(3,5-dichlorophenyl)-1,3-dimethylurea is sourced from PubChem (CID 67232184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).