N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C25H33F3N4O2S — CID 162370336

IUPACN-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1nc(CN2CCC(CCNC(=O)C3CCN(c4ccc(OC(F)(F)F)cc4)CC3)CC2)cs1
InChIInChI=1S/C25H33F3N4O2S/c1-18-30-21(17-35-18)16-31-12-7-19(8-13-31)6-11-29-24(33)20-9-14-32(15-10-20)22-2-4-23(5-3-22)34-25(26,27)28/h2-5,17,19-20H,6-16H2,1H3,(H,29,33)
InChIKeyBQGMXQPZKYYHNB-UHFFFAOYSA-N
MW510.63 g/mol
LogP4.99
Rot. Bonds8

About N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 162370336) has the molecular formula C25H33F3N4O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID162370336
Molecular FormulaC25H33F3N4O2S
Molecular Weight510.63 g/mol
Exact Mass510.23
IUPAC NameN-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1nc(CN2CCC(CCNC(=O)C3CCN(c4ccc(OC(F)(F)F)cc4)CC3)CC2)cs1
InChIInChI=1S/C25H33F3N4O2S/c1-18-30-21(17-35-18)16-31-12-7-19(8-13-31)6-11-29-24(33)20-9-14-32(15-10-20)22-2-4-23(5-3-22)34-25(26,27)28/h2-5,17,19-20H,6-16H2,1H3,(H,29,33)
InChIKeyBQGMXQPZKYYHNB-UHFFFAOYSA-N
XLogP4.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 162370336) is N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is Cc1nc(CN2CCC(CCNC(=O)C3CCN(c4ccc(OC(F)(F)F)cc4)CC3)CC2)cs1.
What is the InChIKey of N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is BQGMXQPZKYYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O2S/c1-18-30-21(17-35-18)16-31-12-7-19(8-13-31)6-11-29-24(33)20-9-14-32(15-10-20)22-2-4-23(5-3-22)34-25(26,27)28/h2-5,17,19-20H,6-16H2,1H3,(H,29,33).
What are the key properties of N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 162370336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).