N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide

C32H27F6N3O3 — CID 54077089

IUPACN-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide
SMILESO=CNc1ccc(C[C@@H]2C[C@@H](OCc3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H27F6N3O3/c33-31(34,35)23-14-22(15-24(16-23)32(36,37)38)30(43)41-12-10-27(17-26(41)13-20-5-7-25(8-6-20)40-19-42)44-18-21-9-11-39-29-4-2-1-3-28(21)29/h1-9,11,14-16,19,26-27H,10,12-13,17-18H2,(H,40,42)/t26-,27+/m1/s1
InChIKeyMKLVJZFYKQKVNG-SXOMAYOGSA-N
MW615.57 g/mol
LogP7.27
Rot. Bonds8

About N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide

N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide (PubChem CID 54077089) has the molecular formula C32H27F6N3O3 and a molecular weight of 615.57 g/mol. Its IUPAC name is N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide
PubChem CID54077089
Molecular FormulaC32H27F6N3O3
Molecular Weight615.57 g/mol
Exact Mass615.20
IUPAC NameN-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide
SMILESO=CNc1ccc(C[C@@H]2C[C@@H](OCc3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H27F6N3O3/c33-31(34,35)23-14-22(15-24(16-23)32(36,37)38)30(43)41-12-10-27(17-26(41)13-20-5-7-25(8-6-20)40-19-42)44-18-21-9-11-39-29-4-2-1-3-28(21)29/h1-9,11,14-16,19,26-27H,10,12-13,17-18H2,(H,40,42)/t26-,27+/m1/s1
InChIKeyMKLVJZFYKQKVNG-SXOMAYOGSA-N
XLogP7.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.57
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide?
The IUPAC name of N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide (CID 54077089) is N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide.
What is the SMILES notation for N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide?
The canonical SMILES for N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide is O=CNc1ccc(C[C@@H]2C[C@@H](OCc3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide?
The InChIKey is MKLVJZFYKQKVNG-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H27F6N3O3/c33-31(34,35)23-14-22(15-24(16-23)32(36,37)38)30(43)41-12-10-27(17-26(41)13-20-5-7-25(8-6-20)40-19-42)44-18-21-9-11-39-29-4-2-1-3-28(21)29/h1-9,11,14-16,19,26-27H,10,12-13,17-18H2,(H,40,42)/t26-,27+/m1/s1.
What are the key properties of N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide?
N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide has a molecular weight of 615.57 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-4-ylmethoxy)piperidin-2-yl]methyl]phenyl]formamide is sourced from PubChem (CID 54077089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).