N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

C16H22F2N4O — CID 126422699

IUPACN-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)N1CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C16H22F2N4O/c17-13-1-2-15(18)12(9-13)10-20-16(23)22-7-5-21(6-8-22)14-3-4-19-11-14/h1-2,9,14,19H,3-8,10-11H2,(H,20,23)/t14-/m0/s1
InChIKeySIACSBDXXWOFMH-AWEZNQCLSA-N
MW324.38 g/mol
LogP1.15
Rot. Bonds3

About N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 126422699) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
PubChem CID126422699
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)N1CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C16H22F2N4O/c17-13-1-2-15(18)12(9-13)10-20-16(23)22-7-5-21(6-8-22)14-3-4-19-11-14/h1-2,9,14,19H,3-8,10-11H2,(H,20,23)/t14-/m0/s1
InChIKeySIACSBDXXWOFMH-AWEZNQCLSA-N
XLogP1.15
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 126422700
N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide
CID 49124698
4-cyclopentyl-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 38947749
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
[4-(azetidin-3-yl)piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 66204072
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
N-[2-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 115159581
N-[(2,5-difluorophenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709612
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
N-[(2,5-difluorophenyl)methyl]piperidine-2-carboxamide
CID 63795889

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (CID 126422699) is N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is O=C(NCc1cc(F)ccc1F)N1CCN([C@H]2CCNC2)CC1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The InChIKey is SIACSBDXXWOFMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22F2N4O/c17-13-1-2-15(18)12(9-13)10-20-16(23)22-7-5-21(6-8-22)14-3-4-19-11-14/h1-2,9,14,19H,3-8,10-11H2,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 126422699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).