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

C27H30Cl2F4N4O2 — CID 44529800

IUPACtrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H30Cl2F4N4O2/c28-22-6-4-16(12-23(22)29)19-14-20(19)25(38)34-9-2-1-3-10-37-11-8-18(15-37)36-26(39)35-17-5-7-24(30)21(13-17)27(31,32)33/h4-7,12-13,18-20H,1-3,8-11,14-15H2,(H,34,38)(H2,35,36,39)/t18-,19-,20+/m0/s1
InChIKeyOHKVKGLOZBILIN-SLFFLAALSA-N
MW589.46 g/mol
LogP6.44
Rot. Bonds10

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

trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (PubChem CID 44529800) has the molecular formula C27H30Cl2F4N4O2 and a molecular weight of 589.46 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(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-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
PubChem CID44529800
Molecular FormulaC27H30Cl2F4N4O2
Molecular Weight589.46 g/mol
Exact Mass588.17
IUPAC Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H30Cl2F4N4O2/c28-22-6-4-16(12-23(22)29)19-14-20(19)25(38)34-9-2-1-3-10-37-11-8-18(15-37)36-26(39)35-17-5-7-24(30)21(13-17)27(31,32)33/h4-7,12-13,18-20H,1-3,8-11,14-15H2,(H,34,38)(H2,35,36,39)/t18-,19-,20+/m0/s1
InChIKeyOHKVKGLOZBILIN-SLFFLAALSA-N
XLogP6.44
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.46
LogP ≤ 56.44
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-fluoro-3-(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-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (CID 44529800) is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(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-fluoro-3-(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-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)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-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The InChIKey is OHKVKGLOZBILIN-SLFFLAALSA-N. The full InChI is InChI=1S/C27H30Cl2F4N4O2/c28-22-6-4-16(12-23(22)29)19-14-20(19)25(38)34-9-2-1-3-10-37-11-8-18(15-37)36-26(39)35-17-5-7-24(30)21(13-17)27(31,32)33/h4-7,12-13,18-20H,1-3,8-11,14-15H2,(H,34,38)(H2,35,36,39)/t18-,19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide has a molecular weight of 589.46 g/mol, XLogP of 6.44, 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-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 44529800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).