N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide

C25H32F6N2O3 — CID 87469087

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOC1COCCC1CN1CCC(CC2CC2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H32F6N2O3/c1-35-21-14-36-7-4-18(21)13-33-6-5-23(15-33,11-16-2-3-16)22(34)32-12-17-8-19(24(26,27)28)10-20(9-17)25(29,30)31/h8-10,16,18,21H,2-7,11-15H2,1H3,(H,32,34)
InChIKeyJRQGOYQGIAPJCW-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.88
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 87469087) has the molecular formula C25H32F6N2O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID87469087
Molecular FormulaC25H32F6N2O3
Molecular Weight522.53 g/mol
Exact Mass522.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOC1COCCC1CN1CCC(CC2CC2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H32F6N2O3/c1-35-21-14-36-7-4-18(21)13-33-6-5-23(15-33,11-16-2-3-16)22(34)32-12-17-8-19(24(26,27)28)10-20(9-17)25(29,30)31/h8-10,16,18,21H,2-7,11-15H2,1H3,(H,32,34)
InChIKeyJRQGOYQGIAPJCW-UHFFFAOYSA-N
XLogP4.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide (CID 87469087) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide is COC1COCCC1CN1CCC(CC2CC2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is JRQGOYQGIAPJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N2O3/c1-35-21-14-36-7-4-18(21)13-33-6-5-23(15-33,11-16-2-3-16)22(34)32-12-17-8-19(24(26,27)28)10-20(9-17)25(29,30)31/h8-10,16,18,21H,2-7,11-15H2,1H3,(H,32,34).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methoxyoxan-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 87469087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).