N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

C33H34F4N4O4 — CID 146676206

IUPACN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)nc3)CC2)cc1
InChIInChI=1S/C33H34F4N4O4/c1-21-2-6-23(7-3-21)30(42)24-12-16-41(17-13-24)32(44)25-8-11-29(38-18-25)31(43)39-28-14-15-40(20-27(28)34)19-22-4-9-26(10-5-22)45-33(35,36)37/h2-11,18,24,27-28H,12-17,19-20H2,1H3,(H,39,43)/t27-,28-/m1/s1
InChIKeyNTVPQQJMHXKAKS-VSGBNLITSA-N
MW626.65 g/mol
LogP5.37
Rot. Bonds8

About N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 146676206) has the molecular formula C33H34F4N4O4 and a molecular weight of 626.65 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID146676206
Molecular FormulaC33H34F4N4O4
Molecular Weight626.65 g/mol
Exact Mass626.25
IUPAC NameN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)nc3)CC2)cc1
InChIInChI=1S/C33H34F4N4O4/c1-21-2-6-23(7-3-21)30(42)24-12-16-41(17-13-24)32(44)25-8-11-29(38-18-25)31(43)39-28-14-15-40(20-27(28)34)19-22-4-9-26(10-5-22)45-33(35,36)37/h2-11,18,24,27-28H,12-17,19-20H2,1H3,(H,39,43)/t27-,28-/m1/s1
InChIKeyNTVPQQJMHXKAKS-VSGBNLITSA-N
XLogP5.37
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 146676206) is N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)nc3)CC2)cc1.
What is the InChIKey of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is NTVPQQJMHXKAKS-VSGBNLITSA-N. The full InChI is InChI=1S/C33H34F4N4O4/c1-21-2-6-23(7-3-21)30(42)24-12-16-41(17-13-24)32(44)25-8-11-29(38-18-25)31(43)39-28-14-15-40(20-27(28)34)19-22-4-9-26(10-5-22)45-33(35,36)37/h2-11,18,24,27-28H,12-17,19-20H2,1H3,(H,39,43)/t27-,28-/m1/s1.
What are the key properties of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 626.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 146676206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).