N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide

C18H27FN4O3 — CID 97438260

IUPACN-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c(NC(=O)NCCN2CCC[C@H](CO)C2)c1
InChIInChI=1S/C18H27FN4O3/c1-2-17(25)21-14-5-6-15(19)16(10-14)22-18(26)20-7-9-23-8-3-4-13(11-23)12-24/h5-6,10,13,24H,2-4,7-9,11-12H2,1H3,(H,21,25)(H2,20,22,26)/t13-/m0/s1
InChIKeyLWCCDLAGTWPWQO-ZDUSSCGKSA-N
MW366.44 g/mol
LogP2.00
Rot. Bonds7

About N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide

N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide (PubChem CID 97438260) has the molecular formula C18H27FN4O3 and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
PubChem CID97438260
Molecular FormulaC18H27FN4O3
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC NameN-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c(NC(=O)NCCN2CCC[C@H](CO)C2)c1
InChIInChI=1S/C18H27FN4O3/c1-2-17(25)21-14-5-6-15(19)16(10-14)22-18(26)20-7-9-23-8-3-4-13(11-23)12-24/h5-6,10,13,24H,2-4,7-9,11-12H2,1H3,(H,21,25)(H2,20,22,26)/t13-/m0/s1
InChIKeyLWCCDLAGTWPWQO-ZDUSSCGKSA-N
XLogP2.00
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118761885
1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 51961645
1-[2-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 99845473
1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 97443460
N-(3-chloro-4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642472
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 125174751
N-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 111750178
N-[4-fluoro-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]carbamoylamino]phenyl]propanamide
CID 97438128
(3R)-1-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125173766

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide?
The IUPAC name of N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide (CID 97438260) is N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide.
What is the SMILES notation for N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide?
The canonical SMILES for N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide is CCC(=O)Nc1ccc(F)c(NC(=O)NCCN2CCC[C@H](CO)C2)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide?
The InChIKey is LWCCDLAGTWPWQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27FN4O3/c1-2-17(25)21-14-5-6-15(19)16(10-14)22-18(26)20-7-9-23-8-3-4-13(11-23)12-24/h5-6,10,13,24H,2-4,7-9,11-12H2,1H3,(H,21,25)(H2,20,22,26)/t13-/m0/s1.
What are the key properties of N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide?
N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide has a molecular weight of 366.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide is sourced from PubChem (CID 97438260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).