N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide

C24H31F3N4O2 — CID 170656026

IUPACN-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(c2ccn[nH]2)C1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C24H31F3N4O2/c1-2-28-24(32)31-13-3-4-17(20-11-12-29-30-20)21(31)14-33-16-7-5-15(6-8-16)22-18(25)9-10-19(26)23(22)27/h9-12,15-17,21H,2-8,13-14H2,1H3,(H,28,32)(H,29,30)
InChIKeyVBJTZLRCAQZWBC-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.85
Rot. Bonds6

About N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide

N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide (PubChem CID 170656026) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
PubChem CID170656026
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC NameN-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(c2ccn[nH]2)C1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C24H31F3N4O2/c1-2-28-24(32)31-13-3-4-17(20-11-12-29-30-20)21(31)14-33-16-7-5-15(6-8-16)22-18(25)9-10-19(26)23(22)27/h9-12,15-17,21H,2-8,13-14H2,1H3,(H,28,32)(H,29,30)
InChIKeyVBJTZLRCAQZWBC-UHFFFAOYSA-N
XLogP4.85
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-N-ethyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392091
(2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392164
(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
CID 174159975
methyl (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392222
(2R,3S)-N-(1-methoxypropan-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392322
2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392338
(2-ethylcyclopropyl)-[2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 174201055
(2-methoxy-2-oxoethyl) (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392218
but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392280
[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854390
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310310
pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392063

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The IUPAC name of N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide (CID 170656026) is N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The canonical SMILES for N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide is CCNC(=O)N1CCCC(c2ccn[nH]2)C1COC1CCC(c2c(F)ccc(F)c2F)CC1.
What is the InChIKey of N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The InChIKey is VBJTZLRCAQZWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-2-28-24(32)31-13-3-4-17(20-11-12-29-30-20)21(31)14-33-16-7-5-15(6-8-16)22-18(25)9-10-19(26)23(22)27/h9-12,15-17,21H,2-8,13-14H2,1H3,(H,28,32)(H,29,30).
What are the key properties of N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide is sourced from PubChem (CID 170656026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).