(3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

C24H29F3N4O3S — CID 177213623

IUPAC(3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)cs1)[C@H]1CCCN(C(=O)CO[C@H]2CCCNC2)C1
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)18-7-5-16(6-8-18)20-15-35-21(30-20)12-29-23(33)17-3-2-10-31(13-17)22(32)14-34-19-4-1-9-28-11-19/h5-8,15,17,19,28H,1-4,9-14H2,(H,29,33)/t17-,19-/m0/s1
InChIKeyOVPLOMYZPJLWSF-HKUYNNGSSA-N
MW510.58 g/mol
LogP3.45
Rot. Bonds7

About (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

(3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 177213623) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID177213623
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC Name(3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)cs1)[C@H]1CCCN(C(=O)CO[C@H]2CCCNC2)C1
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)18-7-5-16(6-8-18)20-15-35-21(30-20)12-29-23(33)17-3-2-10-31(13-17)22(32)14-34-19-4-1-9-28-11-19/h5-8,15,17,19,28H,1-4,9-14H2,(H,29,33)/t17-,19-/m0/s1
InChIKeyOVPLOMYZPJLWSF-HKUYNNGSSA-N
XLogP3.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (CID 177213623) is (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)cs1)[C@H]1CCCN(C(=O)CO[C@H]2CCCNC2)C1.
What is the InChIKey of (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is OVPLOMYZPJLWSF-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c25-24(26,27)18-7-5-16(6-8-18)20-15-35-21(30-20)12-29-23(33)17-3-2-10-31(13-17)22(32)14-34-19-4-1-9-28-11-19/h5-8,15,17,19,28H,1-4,9-14H2,(H,29,33)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
(3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(3S)-piperidin-3-yl]oxyacetyl]-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).