3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide

C22H33FN4O2 — CID 86962805

IUPAC3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)NCC2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H33FN4O2/c1-15(2)25-21(28)17-4-3-5-19(12-17)26-22(29)24-13-16-10-11-27(14-16)20-8-6-18(23)7-9-20/h6-9,15-17,19H,3-5,10-14H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyFNCUBYIQWRAQDW-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.03
Rot. Bonds6

About 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 86962805) has the molecular formula C22H33FN4O2 and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID86962805
Molecular FormulaC22H33FN4O2
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC Name3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)NCC2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H33FN4O2/c1-15(2)25-21(28)17-4-3-5-19(12-17)26-22(29)24-13-16-10-11-27(14-16)20-8-6-18(23)7-9-20/h6-9,15-17,19H,3-5,10-14H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyFNCUBYIQWRAQDW-UHFFFAOYSA-N
XLogP3.03
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962830
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 52537970
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862617
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 98786570
1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 95144958
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
1-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 86962805) is 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCCC(NC(=O)NCC2CCN(c3ccc(F)cc3)C2)C1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is FNCUBYIQWRAQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O2/c1-15(2)25-21(28)17-4-3-5-19(12-17)26-22(29)24-13-16-10-11-27(14-16)20-8-6-18(23)7-9-20/h6-9,15-17,19H,3-5,10-14H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 86962805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).