N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine

C23H22ClF9N2 — CID 152715809

IUPACN-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C23H22ClF9N2/c1-2-6-34-12-14-3-4-18(11-19(14)24)35-7-5-20(13-35,23(31,32)33)15-8-16(21(25,26)27)10-17(9-15)22(28,29)30/h3-4,8-11,34H,2,5-7,12-13H2,1H3
InChIKeyZUOOWRUFCGEPHH-UHFFFAOYSA-N
MW532.88 g/mol
LogP7.59
Rot. Bonds6

About N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine (PubChem CID 152715809) has the molecular formula C23H22ClF9N2 and a molecular weight of 532.88 g/mol. Its IUPAC name is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine
PubChem CID152715809
Molecular FormulaC23H22ClF9N2
Molecular Weight532.88 g/mol
Exact Mass532.13
IUPAC NameN-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C23H22ClF9N2/c1-2-6-34-12-14-3-4-18(11-19(14)24)35-7-5-20(13-35,23(31,32)33)15-8-16(21(25,26)27)10-17(9-15)22(28,29)30/h3-4,8-11,34H,2,5-7,12-13H2,1H3
InChIKeyZUOOWRUFCGEPHH-UHFFFAOYSA-N
XLogP7.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine (CID 152715809) is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine?
The InChIKey is ZUOOWRUFCGEPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF9N2/c1-2-6-34-12-14-3-4-18(11-19(14)24)35-7-5-20(13-35,23(31,32)33)15-8-16(21(25,26)27)10-17(9-15)22(28,29)30/h3-4,8-11,34H,2,5-7,12-13H2,1H3.
What are the key properties of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine?
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine has a molecular weight of 532.88 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 152715809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).