(2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

C29H35F3N6O2 — CID 162370253

IUPAC(2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESCc1nnc(C(c2ccccc2)N2CCC(CCNC(=O)N3CCN(c4cc(F)c(F)c(F)c4)C[C@H]3C)CC2)o1
InChIInChI=1S/C29H35F3N6O2/c1-19-18-37(23-16-24(30)26(32)25(31)17-23)14-15-38(19)29(39)33-11-8-21-9-12-36(13-10-21)27(22-6-4-3-5-7-22)28-35-34-20(2)40-28/h3-7,16-17,19,21,27H,8-15,18H2,1-2H3,(H,33,39)/t19-,27?/m1/s1
InChIKeyGPSTXWSNMCSPGP-FOEZPWHWSA-N
MW556.63 g/mol
LogP4.91
Rot. Bonds7

About (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

(2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 162370253) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID162370253
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Name(2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESCc1nnc(C(c2ccccc2)N2CCC(CCNC(=O)N3CCN(c4cc(F)c(F)c(F)c4)C[C@H]3C)CC2)o1
InChIInChI=1S/C29H35F3N6O2/c1-19-18-37(23-16-24(30)26(32)25(31)17-23)14-15-38(19)29(39)33-11-8-21-9-12-36(13-10-21)27(22-6-4-3-5-7-22)28-35-34-20(2)40-28/h3-7,16-17,19,21,27H,8-15,18H2,1-2H3,(H,33,39)/t19-,27?/m1/s1
InChIKeyGPSTXWSNMCSPGP-FOEZPWHWSA-N
XLogP4.91
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 162370253) is (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is Cc1nnc(C(c2ccccc2)N2CCC(CCNC(=O)N3CCN(c4cc(F)c(F)c(F)c4)C[C@H]3C)CC2)o1.
What is the InChIKey of (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is GPSTXWSNMCSPGP-FOEZPWHWSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c1-19-18-37(23-16-24(30)26(32)25(31)17-23)14-15-38(19)29(39)33-11-8-21-9-12-36(13-10-21)27(22-6-4-3-5-7-22)28-35-34-20(2)40-28/h3-7,16-17,19,21,27H,8-15,18H2,1-2H3,(H,33,39)/t19-,27?/m1/s1.
What are the key properties of (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 162370253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).