N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C22H22ClF3N2O — CID 90928058

IUPACN-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1(Cc2ccc(Cl)cc2)CC1)C1CNCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N2O/c23-17-7-1-14(2-8-17)11-21(9-10-21)28-20(29)19-13-27-12-18(19)15-3-5-16(6-4-15)22(24,25)26/h1-8,18-19,27H,9-13H2,(H,28,29)
InChIKeyBUCTXLRQTMXGPI-UHFFFAOYSA-N
MW422.88 g/mol
LogP4.55
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 90928058) has the molecular formula C22H22ClF3N2O and a molecular weight of 422.88 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID90928058
Molecular FormulaC22H22ClF3N2O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC NameN-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1(Cc2ccc(Cl)cc2)CC1)C1CNCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N2O/c23-17-7-1-14(2-8-17)11-21(9-10-21)28-20(29)19-13-27-12-18(19)15-3-5-16(6-4-15)22(24,25)26/h1-8,18-19,27H,9-13H2,(H,28,29)
InChIKeyBUCTXLRQTMXGPI-UHFFFAOYSA-N
XLogP4.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 90928058) is N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(NC1(Cc2ccc(Cl)cc2)CC1)C1CNCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is BUCTXLRQTMXGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O/c23-17-7-1-14(2-8-17)11-21(9-10-21)28-20(29)19-13-27-12-18(19)15-3-5-16(6-4-15)22(24,25)26/h1-8,18-19,27H,9-13H2,(H,28,29).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90928058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).