trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide

C27H31Cl2F3N4O2 — CID 44529802

IUPACtrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H31Cl2F3N4O2/c28-23-9-4-17(14-24(23)29)21-15-22(21)25(37)33-11-2-1-3-12-36-13-10-20(16-36)35-26(38)34-19-7-5-18(6-8-19)27(30,31)32/h4-9,14,20-22H,1-3,10-13,15-16H2,(H,33,37)(H2,34,35,38)/t20-,21-,22+/m0/s1
InChIKeyIPQMMHOXXCGSDM-FDFHNCONSA-N
MW571.47 g/mol
LogP6.30
Rot. Bonds10

About trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (PubChem CID 44529802) has the molecular formula C27H31Cl2F3N4O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
PubChem CID44529802
Molecular FormulaC27H31Cl2F3N4O2
Molecular Weight571.47 g/mol
Exact Mass570.18
IUPAC Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H31Cl2F3N4O2/c28-23-9-4-17(14-24(23)29)21-15-22(21)25(37)33-11-2-1-3-12-36-13-10-20(16-36)35-26(38)34-19-7-5-18(6-8-19)27(30,31)32/h4-9,14,20-22H,1-3,10-13,15-16H2,(H,33,37)(H2,34,35,38)/t20-,21-,22+/m0/s1
InChIKeyIPQMMHOXXCGSDM-FDFHNCONSA-N
XLogP6.30
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (CID 44529802) is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The InChIKey is IPQMMHOXXCGSDM-FDFHNCONSA-N. The full InChI is InChI=1S/C27H31Cl2F3N4O2/c28-23-9-4-17(14-24(23)29)21-15-22(21)25(37)33-11-2-1-3-12-36-13-10-20(16-36)35-26(38)34-19-7-5-18(6-8-19)27(30,31)32/h4-9,14,20-22H,1-3,10-13,15-16H2,(H,33,37)(H2,34,35,38)/t20-,21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide has a molecular weight of 571.47 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 44529802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).