N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide

C28H31Cl2F6N3O — CID 23567613

IUPACN-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC(CCN1CCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31Cl2F6N3O/c29-24-6-5-18(14-25(24)30)19(7-11-39-10-3-4-23(39)17-38-8-1-2-9-38)16-37-26(40)20-12-21(27(31,32)33)15-22(13-20)28(34,35)36/h5-6,12-15,19,23H,1-4,7-11,16-17H2,(H,37,40)
InChIKeyWPFFICYAEUWVQX-UHFFFAOYSA-N
MW610.47 g/mol
LogP7.49
Rot. Bonds9

About N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 23567613) has the molecular formula C28H31Cl2F6N3O and a molecular weight of 610.47 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID23567613
Molecular FormulaC28H31Cl2F6N3O
Molecular Weight610.47 g/mol
Exact Mass609.17
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC(CCN1CCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31Cl2F6N3O/c29-24-6-5-18(14-25(24)30)19(7-11-39-10-3-4-23(39)17-38-8-1-2-9-38)16-37-26(40)20-12-21(27(31,32)33)15-22(13-20)28(34,35)36/h5-6,12-15,19,23H,1-4,7-11,16-17H2,(H,37,40)
InChIKeyWPFFICYAEUWVQX-UHFFFAOYSA-N
XLogP7.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.47
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide (CID 23567613) is N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC(CCN1CCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is WPFFICYAEUWVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F6N3O/c29-24-6-5-18(14-25(24)30)19(7-11-39-10-3-4-23(39)17-38-8-1-2-9-38)16-37-26(40)20-12-21(27(31,32)33)15-22(13-20)28(34,35)36/h5-6,12-15,19,23H,1-4,7-11,16-17H2,(H,37,40).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 610.47 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 23567613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).