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

C26H30Cl2F2N4O2 — CID 44529793

IUPACtrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H30Cl2F2N4O2/c27-23-5-4-16(10-24(23)28)21-14-22(21)25(35)31-7-2-1-3-8-34-9-6-19(15-34)32-26(36)33-20-12-17(29)11-18(30)13-20/h4-5,10-13,19,21-22H,1-3,6-9,14-15H2,(H,31,35)(H2,32,33,36)/t19-,21-,22+/m0/s1
InChIKeyGUNSFAQQGCFKPF-ILWGZMRPSA-N
MW539.45 g/mol
LogP5.56
Rot. Bonds10

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

trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (PubChem CID 44529793) has the molecular formula C26H30Cl2F2N4O2 and a molecular weight of 539.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
PubChem CID44529793
Molecular FormulaC26H30Cl2F2N4O2
Molecular Weight539.45 g/mol
Exact Mass538.17
IUPAC Nametrans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N[C@H]1CCN(CCCCCNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H30Cl2F2N4O2/c27-23-5-4-16(10-24(23)28)21-14-22(21)25(35)31-7-2-1-3-8-34-9-6-19(15-34)32-26(36)33-20-12-17(29)11-18(30)13-20/h4-5,10-13,19,21-22H,1-3,6-9,14-15H2,(H,31,35)(H2,32,33,36)/t19-,21-,22+/m0/s1
InChIKeyGUNSFAQQGCFKPF-ILWGZMRPSA-N
XLogP5.56
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.56
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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Related Compounds

1-[2-(3,4-Dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
CID 23567276
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
N-[1-(3-Acetylamino-phenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichloro-phenyl)-N-methyl-acetamide
CID 10297514
2-(3,4-Dichloro-phenyl)-N-methyl-N-[1-(3-methylamino-phenyl)-2-pyrrolidin-1-yl-ethyl]-acetamide
CID 15130835
8-[(1S,2S)-2-(3,4-dichloro-phenyl)-cyclohexyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44406726
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529135
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,4-difluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529143
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2,5-difluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529144
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-difluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529145
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-difluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529146
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 44529162
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 44529176

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide (CID 44529793) is trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is O=C(Nc1cc(F)cc(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-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The InChIKey is GUNSFAQQGCFKPF-ILWGZMRPSA-N. The full InChI is InChI=1S/C26H30Cl2F2N4O2/c27-23-5-4-16(10-24(23)28)21-14-22(21)25(35)31-7-2-1-3-8-34-9-6-19(15-34)32-26(36)33-20-12-17(29)11-18(30)13-20/h4-5,10-13,19,21-22H,1-3,6-9,14-15H2,(H,31,35)(H2,32,33,36)/t19-,21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3,4-dichlorophenyl)-N-[5-[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide has a molecular weight of 539.45 g/mol, XLogP of 5.56, 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-[(3,5-difluorophenyl)carbamoylamino]pyrrolidin-1-yl]pentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 44529793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).