[(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C31H30F6N4O4 — CID 90654509

IUPAC[(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C31H30F6N4O4/c1-44-26-6-3-2-5-25(26)39-15-17-40(18-16-39)28(43)29(45-22-9-7-21(8-10-22)30(32,33)34)12-4-14-41(20-29)27(42)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19H,4,12,14-18,20H2,1H3/t29-/m0/s1
InChIKeyPZSVOCNSQBDEGM-LJAQVGFWSA-N
MW636.59 g/mol
LogP5.53
Rot. Bonds6

About [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90654509) has the molecular formula C31H30F6N4O4 and a molecular weight of 636.59 g/mol. Its IUPAC name is [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID90654509
Molecular FormulaC31H30F6N4O4
Molecular Weight636.59 g/mol
Exact Mass636.22
IUPAC Name[(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C31H30F6N4O4/c1-44-26-6-3-2-5-25(26)39-15-17-40(18-16-39)28(43)29(45-22-9-7-21(8-10-22)30(32,33)34)12-4-14-41(20-29)27(42)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19H,4,12,14-18,20H2,1H3/t29-/m0/s1
InChIKeyPZSVOCNSQBDEGM-LJAQVGFWSA-N
XLogP5.53
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 90654509) is [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.
What is the InChIKey of [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is PZSVOCNSQBDEGM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30F6N4O4/c1-44-26-6-3-2-5-25(26)39-15-17-40(18-16-39)28(43)29(45-22-9-7-21(8-10-22)30(32,33)34)12-4-14-41(20-29)27(42)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19H,4,12,14-18,20H2,1H3/t29-/m0/s1.
What are the key properties of [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 636.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90654509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).