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

C33H34F6N4O5 — CID 90654510

IUPAC[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3/t31-/m0/s1
InChIKeyCRIWMVCCGZFDSF-HKBQPEDESA-N
MW680.65 g/mol
LogP5.55
Rot. Bonds9

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

[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90654510) has the molecular formula C33H34F6N4O5 and a molecular weight of 680.65 g/mol. Its IUPAC name is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID90654510
Molecular FormulaC33H34F6N4O5
Molecular Weight680.65 g/mol
Exact Mass680.24
IUPAC Name[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3/t31-/m0/s1
InChIKeyCRIWMVCCGZFDSF-HKBQPEDESA-N
XLogP5.55
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

{4-[2-(2-Hydroxyethoxy)phenyl]piperazin-1-Yl}[(2r,3s)-2-Propyl-1-{[4-(Trifluoromethyl)pyridin-3-Yl]carbonyl}-3-{[5-(Trifluoromethyl)thiophen-3-Yl]oxy}piperidin-3-Yl]methanone
CID 24968065
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 20646995
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 44586160
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 44586161
5-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-(2-morpholin-4-yl-ethyl)-nicotinamide
CID 10311959
[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 23642310
[3-(4-Pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 24823666
2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid
CID 24968408
[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 59647989
6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-3-carbonitrile
CID 59648084
[3-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 59648195
[3-[4-(2-Ethoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 76310362

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 90654510) is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]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-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COCCOc1ccccc1N1CCN(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-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is CRIWMVCCGZFDSF-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3/t31-/m0/s1.
What are the key properties of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 680.65 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90654510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).