N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide

C25H29F2N3O4 — CID 129256226

IUPACN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2CN)C(F)(F)C1
InChIInChI=1S/C25H29F2N3O4/c1-15(31)24(33)30-10-9-22(25(26,27)14-30)34-21-8-7-18(11-19(21)13-28)17-3-2-4-20(12-17)29-23(32)16-5-6-16/h2-4,7-8,11-12,15-16,22,31H,5-6,9-10,13-14,28H2,1H3,(H,29,32)/t15-,22-/m0/s1
InChIKeySXCMIWRDJGBDLC-NYHFZMIOSA-N
MW473.52 g/mol
LogP3.16
Rot. Bonds7

About N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide

N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (PubChem CID 129256226) has the molecular formula C25H29F2N3O4 and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
PubChem CID129256226
Molecular FormulaC25H29F2N3O4
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC NameN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2CN)C(F)(F)C1
InChIInChI=1S/C25H29F2N3O4/c1-15(31)24(33)30-10-9-22(25(26,27)14-30)34-21-8-7-18(11-19(21)13-28)17-3-2-4-20(12-17)29-23(32)16-5-6-16/h2-4,7-8,11-12,15-16,22,31H,5-6,9-10,13-14,28H2,1H3,(H,29,32)/t15-,22-/m0/s1
InChIKeySXCMIWRDJGBDLC-NYHFZMIOSA-N
XLogP3.16
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (CID 129256226) is N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2CN)C(F)(F)C1.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The InChIKey is SXCMIWRDJGBDLC-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H29F2N3O4/c1-15(31)24(33)30-10-9-22(25(26,27)14-30)34-21-8-7-18(11-19(21)13-28)17-3-2-4-20(12-17)29-23(32)16-5-6-16/h2-4,7-8,11-12,15-16,22,31H,5-6,9-10,13-14,28H2,1H3,(H,29,32)/t15-,22-/m0/s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 473.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).