N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C18H25ClF3N5O2 — CID 60545537

IUPACN-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCCC(C)NC(=O)CCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H25ClF3N5O2/c1-3-12(2)25-15(28)4-5-23-17(29)27-8-6-26(7-9-27)16-14(19)10-13(11-24-16)18(20,21)22/h10-12H,3-9H2,1-2H3,(H,23,29)(H,25,28)
InChIKeyHDYGWOBQRQMTTO-UHFFFAOYSA-N
MW435.88 g/mol
LogP2.89
Rot. Bonds6

About N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 60545537) has the molecular formula C18H25ClF3N5O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID60545537
Molecular FormulaC18H25ClF3N5O2
Molecular Weight435.88 g/mol
Exact Mass435.16
IUPAC NameN-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCCC(C)NC(=O)CCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H25ClF3N5O2/c1-3-12(2)25-15(28)4-5-23-17(29)27-8-6-26(7-9-27)16-14(19)10-13(11-24-16)18(20,21)22/h10-12H,3-9H2,1-2H3,(H,23,29)(H,25,28)
InChIKeyHDYGWOBQRQMTTO-UHFFFAOYSA-N
XLogP2.89
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 60545537) is N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CCC(C)NC(=O)CCNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is HDYGWOBQRQMTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N5O2/c1-3-12(2)25-15(28)4-5-23-17(29)27-8-6-26(7-9-27)16-14(19)10-13(11-24-16)18(20,21)22/h10-12H,3-9H2,1-2H3,(H,23,29)(H,25,28).
What are the key properties of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 435.88 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 60545537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).